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KLa2AgBr8

Alexandria ALEX

Alex-ID: agm004907856 · Space group: P2/m (#10)

Basic Information

Formula
KLa2AgBr8
Alex-ID
agm004907856
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
465.12
ų
Cell a
7.2593
Å
Cell b
7.0427
Å
Cell c
9.1353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
84.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2AgBr8
K
1.00 · 8.3%
La
2.00 · 16.7%
Ag
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.6423
eV/atom
Corrected total energy
-46.8987
eV
Raw total energy
-46.8987
eV

Electronic Structure

Indirect band gap
2.5815
eV
Direct band gap
2.5842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

KLa2Br7 AgBr

Computed at

2023-01-01 22:25:57.510739

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004907856).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004907856
data_agm004907856
_cell_length_a     7.25934
_cell_length_b     7.04268
_cell_length_c     9.13532
_cell_angle_alpha  90.00476
_cell_angle_beta   89.99691
_cell_angle_gamma  84.79898
_cell_volume       465.12178
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.00000 0.50000 1.00000
  La1 La 0.49997 0.50000 0.75733 1.00000
  La2 La 0.50003 0.50000 0.24267 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16856 0.76234 0.22184 1.00000
  Br2 Br 0.65267 0.72104 0.99991 1.00000
  Br3 Br 0.83146 0.23769 0.22181 1.00000
  Br4 Br 0.83144 0.23766 0.77816 1.00000
  Br5 Br 0.34733 0.27896 0.00009 1.00000
  Br6 Br 0.16854 0.76231 0.77819 1.00000
  Br7 Br 0.64314 0.71262 0.49993 1.00000
  Br8 Br 0.35686 0.28738 0.50007 1.00000
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